4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C24H27FN2O4 — CID 92599632

IUPAC4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(CN2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)O)CC2)c1
InChIInChI=1S/C24H27FN2O4/c1-30-20-7-2-4-17(12-20)16-27-10-8-24(9-11-27,23(28)29)15-21-14-22(26-31-21)18-5-3-6-19(25)13-18/h2-7,12-13,21H,8-11,14-16H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyBJGYKHACJXHAQI-NRFANRHFSA-N
MW426.49 g/mol
LogP4.08
Rot. Bonds7

About 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 92599632) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID92599632
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(CN2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)O)CC2)c1
InChIInChI=1S/C24H27FN2O4/c1-30-20-7-2-4-17(12-20)16-27-10-8-24(9-11-27,23(28)29)15-21-14-22(26-31-21)18-5-3-6-19(25)13-18/h2-7,12-13,21H,8-11,14-16H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyBJGYKHACJXHAQI-NRFANRHFSA-N
XLogP4.08
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 92599632) is 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cccc(CN2CCC(C[C@@H]3CC(c4cccc(F)c4)=NO3)(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is BJGYKHACJXHAQI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-30-20-7-2-4-17(12-20)16-27-10-8-24(9-11-27,23(28)29)15-21-14-22(26-31-21)18-5-3-6-19(25)13-18/h2-7,12-13,21H,8-11,14-16H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 426.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 92599632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).